ioChem-BD Browse - Institute of Chemical Research of Catalonia: Search

Search

previous
1
...
1612
1613
1614
1615
1616
1617
1618
...
10355
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	geom136_nox_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-858.5214192; Eh
	24-Jan-2020	/opt_freq/Cu/CH3 hcp_rot	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-153.86246725; eV
	24-Jan-2020	/opt_freq/Ir/CH3 hcp2	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-302.30684336; eV
	24-Jan-2020	/opt_freq/Cu/CH2 top	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-149.09156181; eV
	24-Jan-2020	/opt_freq/Ir/CH2 top	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-298.63180008; eV
	24-Jan-2020	/opt_freq/Fe/Br sb	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-288.95744077; eV
	21-Jul-2020	LL1_product	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2SVP	-1056.70105418; Eh
	19-Mar-2026	/AsMo As00Mo02O07-2H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-2.92778699; Eh
	25-Aug-2020	/Ni_dppf_alkyl/Nidppf2 G16_SP_BB_Benzene_as_cation	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	6-311+G(D,P) GENECP	-8027.0848296; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3oTs ch3oTs-sh_6311+Gd-1	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-1373.12680424; Eh

Results 16141-16150 of 103542 (Search time: 0.011 seconds).